N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H24FN3O3S2 — CID 16863081

IUPACN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21
InChIInChI=1S/C22H24FN3O3S2/c1-3-26-19-11-8-17(23)13-20(19)30-22(26)24-21(27)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3/b24-22-
InChIKeyQQAPZAQSDMSWBL-GYHWCHFESA-N
MW461.58 g/mol
LogP3.70
Rot. Bonds4

About N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863081) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863081
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21
InChIInChI=1S/C22H24FN3O3S2/c1-3-26-19-11-8-17(23)13-20(19)30-22(26)24-21(27)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3/b24-22-
InChIKeyQQAPZAQSDMSWBL-GYHWCHFESA-N
XLogP3.70
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863063
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
1-(benzenesulfonyl)-N-(3-ethyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862376
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861954

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863081) is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(F)ccc21.
What is the InChIKey of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is QQAPZAQSDMSWBL-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-3-26-19-11-8-17(23)13-20(19)30-22(26)24-21(27)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3/b24-22-.
What are the key properties of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).